NCID-ZINC05028488

MMsINC code: MMs02429663

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₁₀
• SMILES: O(C(=O)CNC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)CC(OC)=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C30H30N4O10/c1-42-26(35)17-25(28(37)31-18-27(36)44-23-14-12-22(13-15-23)34(40)41)32-29(38)24(16-20-8-4-2-5-9-20)33-30(39)43-19-21-10-6-3-7-11-21/h2-15,24-25H,16-19H2,1H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=143.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.588 g/mol
• logS: -7.00316
• SlogP: 2.46837
• Reactive groups: 1

Topological Properties

• Globularity: 0.0694806
• Sterimol/B1: 2.373
• Sterimol/B2: 5.78569
• Sterimol/B3: 6.88145
• Sterimol/B4: 9.33872
• Sterimol/L: 26.7304

Surface and Volume Properties

• Accessible surface: 967.449
• Positive charged surface: 557.977
• Negative charged surface: 409.472
• Volume: 543.125
• Hydrophobic surface: 715.1
• Hydrophilic surface: 252.349

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0